0 B7R0.1 C=CCCCCCCl I11994 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.1 C=CCCCCCO F14745 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.1 C=CC\C=C\CCC T72633 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.1 C\C=C/CCCCC T72919 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.1 ClCCSSCCCl AT21151 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.1 NCCSCCCO AT25557 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.1 NCCSSCCN AT21144 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.1 O=CCCCCCCl 24359 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.6 C#CCSCCN AT19952 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.6 C#CCSCCO AT19948 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.6 C=CCCCC=C T72268 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.6 C=CCSCCN AT25545 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.6 NCCSCCO AT25550 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.6 [2H]OCCCCC D99155 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.4 C=CCCNCCOC E72576 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.7 CCCCNCC(=O)O D87235 [0,1,0,0,0,0|3,0,0]=4 16 B8R1.2 CO[C@@H]1C=CCCC1 D91600 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.5 CN1CCSCC1=O AT12016 [0,0,0,1,0,0|3,0,0]=4 18 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,0,0,1,0,0|3,0,0]=4 19 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,0,0,1,0,0|2,1,0]=4 20 B8R1.8 BrCCC1=CC=CS1 F20027 [0,0,0,1,0,0|2,0,1]=4 21 B8R1.8 C=CC[C@H]1CCCN1 N15483 [0,0,0,1,0,0|2,0,0]=3 22 B8R1.8 O=CCN1CCCC1 AC9721 [0,0,0,1,0,0|3,0,0]=4 23 B5R0.2 C=CCCC#N C16042 [2,0,0,0,0,0|1,0,1]=4 24 B5R0.2 C=CCCON S12259 [2,0,0,0,0,0|2,0,0]=4 25 B5R0.2 CCCCNN AC6660 [2,0,0,0,0,0|2,0,0]=4 26 B5R0.2 CCCCNO AT14838 [2,0,0,0,0,0|2,0,0]=4 27 B5R0.2 CCCNOC AT24927 [2,0,0,0,0,0|1,1,0]=4 28 B5R0.2 CNCCSC D87904 [2,0,0,0,0,0|2,0,0]=4 29 B5R0.2 [2H]OCCCC D98922 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.4 CC(C)CSCCN AT25570 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.4 CCCCCC(N)=S W19000 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.4 NCCSCC(=O)O AT25571 [1,1,0,0,0,0|2,0,0]=4 33 B7R0.7 CCS[C@@H](C)CC=O D86335 [1,1,0,0,0,0|2,0,0]=4 34 B9R0.45 C=CCCCCCCCC T73018 [0,2,0,0,0,0|2,0,0]=4 35 B9R0.45 C\C=C/CCCCCCC T70533 [0,2,0,0,0,0|2,0,0]=4 36 B7R1.3 C=C1CCCNC1 W15931 [1,0,0,1,0,0|1,0,0]=3 37 B7R1.3 C=C1CCNCC1 33821 [1,0,0,1,0,0|2,0,0]=4 38 B7R1.3 C[C@H]1CSCCN1 AT10756 [1,0,0,1,0,0|1,0,1]=4 39 B7R1.3 C[C@H]1CSCCN1 AT10759 [1,0,0,1,0,0|1,0,1]=4 40 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [1,0,0,1,0,0|2,0,0]=4 41 B7R1.3 S=C1CCCCC1 N16924 [1,0,0,1,0,0|2,0,0]=4 42 B7R1.4 C[C@H]1CNCC1=O F13737 [1,0,0,1,0,0|2,0,0]=4 43 B7R1.4 C[C@H]1COCC1=O AT13358 [1,0,0,1,0,0|1,1,0]=4 44 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [1,0,0,1,0,0|2,0,0]=4 45 B7R1.24 C1=CCCNCC1 C13802 [1,0,0,1,0,0|2,0,0]=4 46 B7R1.24 C1CNCCSC1 W16417 [1,0,0,1,0,0|1,0,1]=4 47 B9R1.8 C=CCN1CCSCC1 F16794 [0,1,0,1,0,0|2,0,0]=4 48 B9R1.8 C=CC[C@H]1CCCCN1 A51152 [0,1,0,1,0,0|2,0,0]=4 49 B9R1.12 C=CCO[C@H]1CCNC1 AT22522 [0,1,0,1,0,0|1,1,0]=4 50 B9R1.12 C=CCO[C@H]1CCNC1 AT22523 [0,1,0,1,0,0|1,1,0]=4 51 B9R1.12 C=CCO[C@H]1CCNC1 AT22524 [0,1,0,1,0,0|1,1,0]=4 52 B9R1.12 CNCCC1=CC=CS1 AT16732 [0,1,0,1,0,0|1,0,1]=4 53 B9R1.12 ICCCC1=CC=CS1 AC6959 [0,1,0,1,0,0|1,0,1]=4 54 B9R1.11 C=C[C@@H](O)C1CCCC1 F52271 [0,1,0,1,0,0|2,0,0]=4 55 B9R1.6 O=C(O)[C@@H]1CCCCS1 90959 [0,1,0,1,0,0|2,0,0]=4 56 B9R2.68 C1=C[C@H]2CC[C@@H](C1)C2 T71364 [0,0,0,2,0,0|2,0,0]=4 57 B9R2.39 CC1CC2C=CC1C2 A10533 [0,0,0,2,0,0|2,0,0]=4